GENERAL INFO

Title: 000001100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -624.509687319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 0.0001 -1.3789 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5362 -30.3879 -25.6530 -0.0076 -1.8535 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -624.509663736 Eh
Zero-point correction 0.028041 Eh
Thermal correction to Energy 0.033776 Eh
Thermal correction to Enthalpy 0.034720 Eh
Thermal correction to Gibbs Free Energy -0.000743 Eh
Sum of electronic and zero-point Energies -624.481623 Eh
Sum of electronic and thermal Energies -624.475888 Eh
Sum of electronic and thermal Enthalpies -624.474944 Eh
Sum of electronic and thermal Free Energies -624.510407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0535 1.3835 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3880 -38.3221 -25.1137 0.0003 0.0002 -2.6234

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